AUTHOR=Papoutsoglou Georgios , Tarazona Sonia , Lopes Marta B. , Klammsteiner Thomas , Ibrahimi Eliana , Eckenberger Julia , Novielli Pierfrancesco , Tonda Alberto , Simeon Andrea , Shigdel Rajesh , Béreux Stéphane , Vitali Giacomo , Tangaro Sabina , Lahti Leo , Temko Andriy , Claesson Marcus J. , Berland Magali TITLE=Machine learning approaches in microbiome research: challenges and best practices JOURNAL=Frontiers in Microbiology VOLUME=14 YEAR=2023 URL=https://www.frontiersin.org/journals/microbiology/articles/10.3389/fmicb.2023.1261889 DOI=10.3389/fmicb.2023.1261889 ISSN=1664-302X ABSTRACT=

Microbiome data predictive analysis within a machine learning (ML) workflow presents numerous domain-specific challenges involving preprocessing, feature selection, predictive modeling, performance estimation, model interpretation, and the extraction of biological information from the results. To assist decision-making, we offer a set of recommendations on algorithm selection, pipeline creation and evaluation, stemming from the COST Action ML4Microbiome. We compared the suggested approaches on a multi-cohort shotgun metagenomics dataset of colorectal cancer patients, focusing on their performance in disease diagnosis and biomarker discovery. It is demonstrated that the use of compositional transformations and filtering methods as part of data preprocessing does not always improve the predictive performance of a model. In contrast, the multivariate feature selection, such as the Statistically Equivalent Signatures algorithm, was effective in reducing the classification error. When validated on a separate test dataset, this algorithm in combination with random forest modeling, provided the most accurate performance estimates. Lastly, we showed how linear modeling by logistic regression coupled with visualization techniques such as Individual Conditional Expectation (ICE) plots can yield interpretable results and offer biological insights. These findings are significant for clinicians and non-experts alike in translational applications.